# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/be1f4192-f02f-451a-8ea6-83546f780dd7/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ba8Zr3(SbO6)4 / I4/mmm (139) / materials id 667372](https://mdr.nims.go.jp/datasets/fcb9e68b-502d-49c2-8030-221c95186330) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 51 coordinates: [ 0.253250925431845, 0.500000000000000, 0.244061871770668 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.124161684136954 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.124161684136954 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375838315863046 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.251955710951723, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.231788491960819, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.251955710951723, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.748044289048276, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875838315863046 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.231788491960819, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.768211508039181, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.746749074568155, 0.500000000000000, 0.755938128229332 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.748044289048276, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.640876600668412 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.768211508039181, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.246749074568155, 0.744061871770668 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.753250925431845, 0.744061871770668 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624739351897267 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.253250925431845, 0.755938128229332 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859123399331588 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.246749074568155, 0.000000000000000, 0.744061871770668 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.746749074568155, 0.755938128229332 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875260648102733 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.253250925431845, 0.500000000000000, 0.755938128229332 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.753250925431845, 0.000000000000000, 0.744061871770668 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624161684136954 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624161684136954 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875838315863046 ] mass: 15.999400 reduced_to: 54nac: born_effective_charge: - # 1 (Ba) - [ 2.742819400512821, -0.120794570000000, -0.105141710000000 ] - [ -0.120794570000000, 2.742819400512821, -0.105141710000000 ] - [ -0.096052290000000, -0.096052290000000, 2.757287399743590 ] - # 2 (Ba) - [ 2.742819400512821, 0.120794570000000, 0.105141710000000 ] - [ 0.120794570000000, 2.742819400512821, -0.105141710000000 ] - [ 0.096052290000000, -0.096052290000000, 2.757287399743590 ] - # 3 (Ba) - [ 2.742819400512821, 0.120794570000000, 0.105141710000000 ] - [ 0.120794570000000, 2.742819400512821, -0.105141710000000 ] - [ 0.096052290000000, -0.096052290000000, 2.757287399743590 ] - # 4 (Ba) - [ 2.742819400512821, -0.120794570000000, -0.105141710000000 ] - [ -0.120794570000000, 2.742819400512821, -0.105141710000000 ] - [ -0.096052290000000, -0.096052290000000, 2.757287399743590 ] - # 5 (Ba) - [ 2.742819400512821, -0.120794570000000, 0.105141710000000 ] - [ -0.120794570000000, 2.742819400512821, 0.105141710000000 ] - [ 0.096052290000000, 0.096052290000000, 2.757287399743590 ] - # 6 (Ba) - [ 2.742819400512821, 0.120794570000000, -0.105141710000000 ] - [ 0.120794570000000, 2.742819400512821, 0.105141710000000 ] - [ -0.096052290000000, 0.096052290000000, 2.757287399743590 ] - # 7 (Ba) - [ 2.742819400512821, -0.120794570000000, 0.105141710000000 ] - [ -0.120794570000000, 2.742819400512821, 0.105141710000000 ] - [ 0.096052290000000, 0.096052290000000, 2.757287399743590 ] - # 8 (Ba) - [ 2.742819400512821, 0.120794570000000, -0.105141710000000 ] - [ 0.120794570000000, 2.742819400512821, 0.105141710000000 ] - [ -0.096052290000000, 0.096052290000000, 2.757287399743590 ] - # 9 (Zr) - [ 5.813983240512820, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.813983240512820, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.830682189743593 ] - # 10 (Zr) - [ 5.813983240512820, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.813983240512820, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.830682189743593 ] - # 11 (Zr) - [ 5.903016200512817, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.903016200512817, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.849398809743588 ] - # 12 (Sb) - [ 5.738360350512816, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.738360350512816, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.660569259743590 ] - # 13 (Sb) - [ 5.738360350512816, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.738360350512816, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.660569259743590 ] - # 14 (Sb) - [ 3.671476270512819, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.663807950512823, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.694015019743587 ] - # 15 (Sb) - [ 5.663807950512823, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.671476270512819, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.694015019743587 ] - # 16 (O) - [ -1.862980739487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.282418549487181, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.843425030256409 ] - # 17 (O) - [ -1.693578559487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.279962879487180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.323419800256408 ] - # 18 (O) - [ -4.282418549487181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.862980739487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.843425030256409 ] - # 19 (O) - [ -4.282418549487181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.862980739487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.843425030256409 ] - # 20 (O) - [ -1.857263689487179, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.892793119487180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.251139640256412 ] - # 21 (O) - [ -2.279962879487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.693578559487180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.323419800256408 ] - # 22 (O) - [ -1.693578559487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.279962879487180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.323419800256408 ] - # 23 (O) - [ -4.203010539487178, 0.000000000000000, 0.065220200000000 ] - [ 0.000000000000000, -1.843669759487180, 0.000000000000000 ] - [ 0.105484870000000, 0.000000000000000, -1.857369590256409 ] - # 24 (O) - [ -1.862980739487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.282418549487181, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.843425030256409 ] - # 25 (O) - [ -2.332154099487179, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.332154099487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.778131150256410 ] - # 26 (O) - [ -2.279962879487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.693578559487180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.323419800256408 ] - # 27 (O) - [ -1.843669759487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.203010539487178, -0.065220200000000 ] - [ 0.000000000000000, -0.105484870000000, -1.857369590256409 ] - # 28 (O) - [ -1.843669759487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.203010539487178, 0.065220200000000 ] - [ 0.000000000000000, 0.105484870000000, -1.857369590256409 ] - # 29 (O) - [ -1.848259169487179, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.848259169487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.095537020256408 ] - # 30 (O) - [ -1.843669759487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.203010539487178, -0.065220200000000 ] - [ 0.000000000000000, -0.105484870000000, -1.857369590256409 ] - # 31 (O) - [ -2.332154099487179, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.332154099487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.778131150256410 ] - # 32 (O) - [ -4.203010539487178, 0.000000000000000, -0.065220200000000 ] - [ 0.000000000000000, -1.843669759487180, 0.000000000000000 ] - [ -0.105484870000000, 0.000000000000000, -1.857369590256409 ] - # 33 (O) - [ -1.843669759487180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.203010539487178, 0.065220200000000 ] - [ 0.000000000000000, 0.105484870000000, -1.857369590256409 ] - # 34 (O) - [ -1.848259169487179, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.848259169487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.095537020256408 ] - # 35 (O) - [ -4.203010539487178, 0.000000000000000, -0.065220200000000 ] - [ 0.000000000000000, -1.843669759487180, 0.000000000000000 ] - [ -0.105484870000000, 0.000000000000000, -1.857369590256409 ] - # 36 (O) - [ -4.203010539487178, 0.000000000000000, 0.065220200000000 ] - [ 0.000000000000000, -1.843669759487180, 0.000000000000000 ] - [ 0.105484870000000, 0.000000000000000, -1.857369590256409 ] - # 37 (O) - [ -1.892793119487181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.857263689487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.251139640256412 ] - # 38 (O) - [ -1.857263689487179, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.892793119487180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.251139640256412 ] - # 39 (O) - [ -1.892793119487181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.857263689487179, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.251139640256412 ] dielectric_constant: - [ 4.526790589999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.526790589999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.517523599999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 2 pair_distance: 3.86547063 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 3 pair_distance: 6.03355280 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 4 pair_distance: 4.40325759 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 5 pair_distance: 5.46660099 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 6 pair_distance: 6.03355280 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 7 pair_distance: 7.30881943 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 8 pair_distance: 3.86547063 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 9 pair_distance: 10.17245170 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 10 pair_distance: 9.29858546 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 11 pair_distance: 5.51816413 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 12 pair_distance: 6.73735843 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 13 pair_distance: 8.33358323 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 14 pair_distance: 5.51816413 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 15 pair_distance: 3.93805436 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 16 pair_distance: 9.29858546 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 17 pair_distance: 3.65932622 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 18 pair_distance: 3.65932622 displacements: - 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